dimethenamid_CONF63_water

Title:	dimethenamid_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368216
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF63_water
Cl	0.136925	3.212409	0.321058
S	2.888181	-0.260862	-1.259825
O	-3.333948	-1.773945	-1.063597
O	-2.079574	1.142830	1.650050
N	-0.520852	-0.169275	0.661163
C	-1.517586	-1.216498	0.374326
C	0.812369	-0.310554	0.196392
C	-2.220258	-0.920580	-0.947973
C	-0.908204	-2.606740	0.390188
C	1.862604	-0.864743	1.006150
C	1.216299	0.077544	-1.050752
C	-0.920207	0.946794	1.312848
C	3.038692	-0.894159	0.328226
C	1.701050	-1.305123	2.424445
C	0.446301	0.721656	-2.150874
C	0.135219	1.988241	1.630274
C	-3.955647	-1.666628	-2.323519
H	-2.258226	-1.162236	1.173880
H	-2.536375	0.130709	-0.986187
H	-1.525685	-1.085043	-1.782616
H	-0.167516	-2.746692	-0.397924
H	-1.694652	-3.344689	0.239199
H	-0.444694	-2.829011	1.349927
H	3.995341	-1.243620	0.687077
H	1.268008	-2.303952	2.495243
H	2.664772	-1.331533	2.930968
H	1.049503	-0.632438	2.984616
H	-0.510086	1.096984	-1.795342
H	0.991191	1.567636	-2.569097
H	0.252737	0.022168	-2.965221
H	-0.139605	2.494137	2.552512
H	1.145425	1.601466	1.721249
H	-4.324340	-0.652504	-2.514864
H	-4.804063	-2.349883	-2.340459
H	-3.275150	-1.938651	-3.138466

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.792383
S2	C11	1.718552
S2	C13	1.716282
O3	C17	1.409053
O3	C8	1.407802
O4	C12	1.223220
N5	C12	1.352696
N5	C6	1.473917
N5	C7	1.418961
C6	H18	1.091228
C6	C9	1.518015
C6	C8	1.526365
C7	C10	1.437299
C7	C11	1.367168
C8	H20	1.098230
C8	H19	1.098453
C9	H21	1.090562
C9	H22	1.088975
C9	H23	1.088735
C10	C14	1.493852
C10	C13	1.357803
C11	C15	1.489310
C12	C16	1.516343
C13	H24	1.079849
C14	H25	1.090962
C14	H26	1.089047
C14	H27	1.091242
C15	H29	1.089724
C15	H30	1.090831
C15	H28	1.087175
C16	H32	1.085536
C16	H31	1.087190
C17	H34	1.089465
C17	H35	1.095998
C17	H33	1.095899

Solvation input


CPCM Dielectric	-0.03207548Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80523324	Eh
Nuclear Repulsion	1587.10418085	Eh
Electronic Energy	-3118.90941408	Eh
One Electron Energy	-5256.63776651	Eh
Two Electron Energy	2137.72835242	Eh
Potential Energy	-3059.20864506	Eh
Kinetic Energy	1527.40341182	Eh
Virial Ratio	2.00288190
Dispersion correction	-0.020776370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43019	11.13565	1.70546
y	-18.42569	17.29669	-1.12899
z	-2.67951	2.12338	-0.55613
μ [Debye]			5.38747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80523324	Eh
Final Single Point Energy	-1531.82600961
CPCM Dielectric	-0.03207548	Eh
Nuclear Repulsion	1587.10418085	Eh
Dispersion correction	-0.020776370	Eh

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